(+)-1,3,8,11-Tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-5,12-naphthacenedione
| Internal ID | fcb29505-14e3-43a9-bbc9-72ef25fcc007 |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 1,3,8,11-tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyltetracene-5,12-dione |
| SMILES (Canonical) | CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C=C(C=C4C=C3C2=O)O)CC(=O)CC(C)O)O)O |
| SMILES (Isomeric) | CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C=C(C=C4C=C3C2=O)O)CC(=O)CC(C)O)O)O |
| InChI | InChI=1S/C24H20O8/c1-9(25)3-13(26)4-11-5-14(27)6-12-7-15-20(23(31)18(11)12)24(32)19-16(22(15)30)8-17(28)10(2)21(19)29/h5-9,25,27-29,31H,3-4H2,1-2H3 |
| InChI Key | YNAKLZFMOFNLRE-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C24H20O8 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| (+)-1,3,8,11-Tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-5,12-naphthacenedione |
| 1,3,8,11-tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyltetracene-5,12-dione |
| UCE6 |
| UCE-6 |
| uc-e6 |
| DTXSID50934068 |
| 5,12-Naphthacenedione, 1,3,8,11-tetrahydroxy-10-(4-hydroxy-2-oxopentyl)-2-methyl-, (+)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9622 | 96.22% |
| Caco-2 | - | 0.5127 | 51.27% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7102 | 71.02% |
| OATP2B1 inhibitior | + | 0.5758 | 57.58% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6263 | 62.63% |
| P-glycoprotein inhibitior | - | 0.6538 | 65.38% |
| P-glycoprotein substrate | - | 0.7157 | 71.57% |
| CYP3A4 substrate | + | 0.5719 | 57.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7891 | 78.91% |
| CYP3A4 inhibition | + | 0.5249 | 52.49% |
| CYP2C9 inhibition | - | 0.5902 | 59.02% |
| CYP2C19 inhibition | - | 0.7622 | 76.22% |
| CYP2D6 inhibition | - | 0.7048 | 70.48% |
| CYP1A2 inhibition | + | 0.6417 | 64.17% |
| CYP2C8 inhibition | - | 0.5789 | 57.89% |
| CYP inhibitory promiscuity | - | 0.6062 | 60.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.6499 | 64.99% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8332 | 83.32% |
| Skin irritation | - | 0.6957 | 69.57% |
| Skin corrosion | - | 0.8749 | 87.49% |
| Ames mutagenesis | + | 0.5963 | 59.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4504 | 45.04% |
| Micronuclear | + | 0.5459 | 54.59% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.7862 | 78.62% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5554 | 55.54% |
| Acute Oral Toxicity (c) | III | 0.5327 | 53.27% |
| Estrogen receptor binding | + | 0.7883 | 78.83% |
| Androgen receptor binding | + | 0.6636 | 66.36% |
| Thyroid receptor binding | - | 0.5848 | 58.48% |
| Glucocorticoid receptor binding | + | 0.7063 | 70.63% |
| Aromatase binding | - | 0.5288 | 52.88% |
| PPAR gamma | + | 0.7107 | 71.07% |
| Honey bee toxicity | - | 0.9050 | 90.50% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.98% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.47% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.13% | 99.15% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.69% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.03% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.68% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.22% | 96.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.36% | 93.18% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.33% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.30% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.85% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.76% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.60% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.53% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.21% | 96.38% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.82% | 96.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.95% | 83.10% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.38% | 97.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.45% | 94.42% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.33% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 127735 |
| LOTUS | LTS0207651 |
| wikiData | Q82909909 |